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MMsINC code: MMs00875462

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)CN1CCC(CC1)C)C

InChI:

InChI=1/C16H24N6O3/c1-10-4-6-21(7-5-10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10H,4-9H2,1-3H3,(H2,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.91 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -1.93953	SlogP: 0.7749	Reactive groups: 0

Topological Properties
Globularity: 0.11887	Sterimol/B1: 2.40462	Sterimol/B2: 4.30315	Sterimol/B3: 5.53395
Sterimol/B4: 7.70155	Sterimol/L: 15.7716

Surface and Volume Properties
Accessible surface: 597.2	Positive charged surface: 479.189	Negative charged surface: 118.012	Volume: 326.5
Hydrophobic surface: 393.286	Hydrophilic surface: 203.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00875463
CHEMDIV-ZINC02431454